(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one

C26H37N5O2S — CID 19423077

IUPAC(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one
SMILESCC(C)(C)c1cc(/C=C2\SC=CN(CCCCCCc3nn[nH]n3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H37N5O2S/c1-25(2,3)19-15-18(16-20(23(19)32)26(4,5)6)17-21-24(33)31(13-14-34-21)12-10-8-7-9-11-22-27-29-30-28-22/h13-17,32H,7-12H2,1-6H3,(H,27,28,29,30)/b21-17-
InChIKeyZJOMACGQOTWLRI-FXBPSFAMSA-N
MW483.68 g/mol
LogP5.69
Rot. Bonds8

About (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one

(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one (PubChem CID 19423077) has the molecular formula C26H37N5O2S and a molecular weight of 483.68 g/mol. Its IUPAC name is (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one
PubChem CID19423077
Molecular FormulaC26H37N5O2S
Molecular Weight483.68 g/mol
Exact Mass483.27
IUPAC Name(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one
SMILESCC(C)(C)c1cc(/C=C2\SC=CN(CCCCCCc3nn[nH]n3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H37N5O2S/c1-25(2,3)19-15-18(16-20(23(19)32)26(4,5)6)17-21-24(33)31(13-14-34-21)12-10-8-7-9-11-22-27-29-30-28-22/h13-17,32H,7-12H2,1-6H3,(H,27,28,29,30)/b21-17-
InChIKeyZJOMACGQOTWLRI-FXBPSFAMSA-N
XLogP5.69
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one?
The IUPAC name of (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one (CID 19423077) is (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one.
What is the SMILES notation for (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one?
The canonical SMILES for (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one is CC(C)(C)c1cc(/C=C2\SC=CN(CCCCCCc3nn[nH]n3)C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one?
The InChIKey is ZJOMACGQOTWLRI-FXBPSFAMSA-N. The full InChI is InChI=1S/C26H37N5O2S/c1-25(2,3)19-15-18(16-20(23(19)32)26(4,5)6)17-21-24(33)31(13-14-34-21)12-10-8-7-9-11-22-27-29-30-28-22/h13-17,32H,7-12H2,1-6H3,(H,27,28,29,30)/b21-17-.
What are the key properties of (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one?
(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one has a molecular weight of 483.68 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[6-(2H-tetrazol-5-yl)hexyl]-1,4-thiazin-3-one is sourced from PubChem (CID 19423077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).